smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@@H]1[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]Cc1ccc(OC(F)(F)F)cc1 ZINC000096533293 560052437 /nfs/dbraw/zinc/05/24/37/560052437.db2.gz OBPWOYKSESYBIV-UUFXTFJOSA-N 2 2 492.538 3.483 40 0 biogenic,in-vitro JGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@H+](Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257206410 570109879 /nfs/dbraw/zinc/10/98/79/570109879.db2.gz BDGVUJYBEGNWHZ-HHHXNRCGSA-N 2 2 480.584 3.121 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@@H+](Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257206410 570109880 /nfs/dbraw/zinc/10/98/80/570109880.db2.gz BDGVUJYBEGNWHZ-HHHXNRCGSA-N 2 2 480.584 3.121 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@H+](CCCc3ccccc3)CCO2)CC1 ZINC000257260057 570126365 /nfs/dbraw/zinc/12/63/65/570126365.db2.gz LBDUYJWMNNSMPP-MHZLTWQESA-N 2 2 469.601 3.072 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@@H+](CCCc3ccccc3)CCO2)CC1 ZINC000257260057 570126367 /nfs/dbraw/zinc/12/63/67/570126367.db2.gz LBDUYJWMNNSMPP-MHZLTWQESA-N 2 2 469.601 3.072 40 0 JGABLP Cc1[nH+]c2cc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccc2n1C ZINC000257265729 570128249 /nfs/dbraw/zinc/12/82/49/570128249.db2.gz MAAWOBHWPGAXOW-HSZRJFAPSA-N 2 2 483.620 3.287 40 0 JGABLP Cc1[nH+]c2cc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)ccc2n1C ZINC000257265729 570128251 /nfs/dbraw/zinc/12/82/51/570128251.db2.gz MAAWOBHWPGAXOW-HSZRJFAPSA-N 2 2 483.620 3.287 40 0 JGABLP CC(=O)Nc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CC[NH+](C)CC4)nc3)no2)cc1 ZINC000049155154 519716291 /nfs/dbraw/zinc/71/62/91/519716291.db2.gz HLCURDYVDGAWOO-QFIPXVFZSA-N 2 2 461.570 3.179 40 0 biogenic,in-vitro JGABLP CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CC[NH+](C)CC4)nc3)no2)cc1 ZINC000049155154 519716293 /nfs/dbraw/zinc/71/62/93/519716293.db2.gz HLCURDYVDGAWOO-QFIPXVFZSA-N 2 2 461.570 3.179 40 0 biogenic,in-vitro JGABLP COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](CC(=O)Nc4ccc5c(c4)[nH+]c(C)n5C)C[C@@H]32)cc1 ZINC000257254520 570124500 /nfs/dbraw/zinc/12/45/00/570124500.db2.gz KDLRODXOKHQVSD-VDKIKQQVSA-N 2 2 475.593 3.165 40 0 JGABLP COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@@H+](CC(=O)Nc4ccc5c(c4)[nH+]c(C)n5C)C[C@@H]32)cc1 ZINC000257254520 570124501 /nfs/dbraw/zinc/12/45/01/570124501.db2.gz KDLRODXOKHQVSD-VDKIKQQVSA-N 2 2 475.593 3.165 40 0 JGABLP Cc1[nH+]ccn1Cc1cccc(C(=O)N(C)C[C@]2(O)CCCN(c3cc[nH+]c4ccncc43)C2)c1 ZINC000257295679 570137157 /nfs/dbraw/zinc/13/71/57/570137157.db2.gz QZKWQMJKBNJRCQ-HHHXNRCGSA-N 2 2 470.577 3.287 40 0 JGABLP Cc1ccc(F)cc1C[N@@H+]1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257311228 570141843 /nfs/dbraw/zinc/14/18/43/570141843.db2.gz UIMQZXDOJYFPJD-SANMLTNESA-N 2 2 473.564 3.087 40 0 JGABLP Cc1ccc(F)cc1C[N@H+]1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257311228 570141844 /nfs/dbraw/zinc/14/18/44/570141844.db2.gz UIMQZXDOJYFPJD-SANMLTNESA-N 2 2 473.564 3.087 40 0 JGABLP C[N@@H+](Cc1cccc(C[NH+]2CCOCC2)c1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257330224 570147619 /nfs/dbraw/zinc/14/76/19/570147619.db2.gz XNLZRQBSOSVFEW-HXUWFJFHSA-N 2 2 462.516 3.380 40 0 JGABLP C[N@H+](Cc1cccc(C[NH+]2CCOCC2)c1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257330224 570147620 /nfs/dbraw/zinc/14/76/20/570147620.db2.gz XNLZRQBSOSVFEW-HXUWFJFHSA-N 2 2 462.516 3.380 40 0 JGABLP COc1ccc(C[N@H+]2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1C[NH+]1CCCC1 ZINC000057773354 195359415 /nfs/dbraw/zinc/35/94/15/195359415.db2.gz QVUHJSOHCBDTBD-UHFFFAOYSA-N 2 2 478.593 3.076 40 0 JGABLP COc1ccc(C[N@@H+]2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1C[NH+]1CCCC1 ZINC000057773354 195359418 /nfs/dbraw/zinc/35/94/18/195359418.db2.gz QVUHJSOHCBDTBD-UHFFFAOYSA-N 2 2 478.593 3.076 40 0 JGABLP CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCC[NH+]2CCOCC2)Cc2cn(Cc3ccccn3)c3cccc1c23 ZINC000049171660 519282244 /nfs/dbraw/zinc/28/22/44/519282244.db2.gz WQWASSVMSSWOOU-DQEYMECFSA-N 2 2 475.637 3.135 40 0 biogenic,in-vitro JGABLP CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3cccc[nH+]3)CC2)no1)c1ccccc1 ZINC000012482823 523170606 /nfs/dbraw/zinc/17/06/06/523170606.db2.gz FUIYRYNVIGLUAN-GOTSBHOMSA-N 2 2 488.636 3.213 40 0 biogenic,in-vitro JGABLP COCC[NH+]1CCN(C(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)[NH2+]2)CC1 ZINC000049171930 523849268 /nfs/dbraw/zinc/84/92/68/523849268.db2.gz CSEDIEMTBROLCC-DQEYMECFSA-N 2 2 493.652 3.378 40 0 biogenic,in-vitro JGABLP Cc1cc(Nc2ccc(C(=O)N(C)C[C@]3(O)CCCN(c4cc[nH+]c5ccncc54)C3)cc2)nc(N)[nH+]1 ZINC000257201971 570108314 /nfs/dbraw/zinc/10/83/14/570108314.db2.gz AJWUHFWJKNQIMP-HHHXNRCGSA-N 2 2 498.591 3.158 40 0 JGABLP Cc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@H+]2CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1 ZINC000257261222 570126730 /nfs/dbraw/zinc/12/67/30/570126730.db2.gz LGFWBXZXSBVBNB-DEOSSOPVSA-N 3 2 459.598 3.103 40 0 JGABLP Cc1[nH+]ccn1-c1cccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1 ZINC000257261222 570126731 /nfs/dbraw/zinc/12/67/31/570126731.db2.gz LGFWBXZXSBVBNB-DEOSSOPVSA-N 3 2 459.598 3.103 40 0 JGABLP Cc1ccc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257278533 570132180 /nfs/dbraw/zinc/13/21/80/570132180.db2.gz OCQAULJHYRBZMP-DEOSSOPVSA-N 2 2 461.603 3.010 40 0 JGABLP Cc1ccc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257278533 570132181 /nfs/dbraw/zinc/13/21/81/570132181.db2.gz OCQAULJHYRBZMP-DEOSSOPVSA-N 2 2 461.603 3.010 40 0 JGABLP O[C@@]1(C[NH+]2CCN(c3ccccc3)CC2)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000257335357 570149212 /nfs/dbraw/zinc/14/92/12/570149212.db2.gz YJVBICHFJGBJHF-GDLZYMKVSA-N 3 2 478.681 3.310 40 0 JGABLP O[C@@]1(C[NH+]2CCN(c3ccccc3)CC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000257335357 570149213 /nfs/dbraw/zinc/14/92/13/570149213.db2.gz YJVBICHFJGBJHF-GDLZYMKVSA-N 3 2 478.681 3.310 40 0 JGABLP C[N@@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257339507 570150262 /nfs/dbraw/zinc/15/02/62/570150262.db2.gz ZCAARYYOEUIDQX-HXUWFJFHSA-N 2 2 492.542 3.259 40 0 JGABLP C[N@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257339507 570150263 /nfs/dbraw/zinc/15/02/63/570150263.db2.gz ZCAARYYOEUIDQX-HXUWFJFHSA-N 2 2 492.542 3.259 40 0 JGABLP C[NH+](C)CCCNc1nc(NCCc2ccncc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328963446 570179577 /nfs/dbraw/zinc/17/95/77/570179577.db2.gz BNWNZDOZGGUPGT-UHFFFAOYSA-N 2 2 460.504 3.299 40 0 JGABLP C[NH+](C)CCCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329009690 570181556 /nfs/dbraw/zinc/18/15/56/570181556.db2.gz LXBFCXHEZYXUHH-UHFFFAOYSA-N 3 2 466.552 3.051 40 0 JGABLP O[C@H]1CC[C@@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]Cc1ccccc1 ZINC000096296057 130051748 /nfs/dbraw/zinc/05/17/48/130051748.db2.gz SSQUQLMJWZOGST-RZDMPUFOSA-N 2 2 476.621 3.238 40 0 biogenic,in-vitro JGABLP Cc1cc(Cn2cc3c4c2cccc4[C@H](CC(C)C)[NH2+][C@H](C(=O)NCC[NH+]2CCOCC2)C3)no1 ZINC000049171893 524923538 /nfs/dbraw/zinc/92/35/38/524923538.db2.gz OEOZMZPYJJDYSM-ZEQRLZLVSA-N 2 2 479.625 3.036 40 0 biogenic,in-vitro JGABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)N1CCN(c2cccc[nH+]2)CC1 ZINC000015673320 555932657 /nfs/dbraw/zinc/93/26/57/555932657.db2.gz KHODJXSGKPTPST-SFTDATJTSA-N 2 2 463.557 3.383 40 0 biogenic,in-vitro JGABLP Cn1cc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257206896 570109995 /nfs/dbraw/zinc/10/99/95/570109995.db2.gz BFJGHDBTGLPGCO-MUUNZHRXSA-N 2 2 494.611 3.132 40 0 JGABLP Cn1cc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257206896 570109996 /nfs/dbraw/zinc/10/99/96/570109996.db2.gz BFJGHDBTGLPGCO-MUUNZHRXSA-N 2 2 494.611 3.132 40 0 JGABLP Cn1cc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257206897 570110035 /nfs/dbraw/zinc/11/00/35/570110035.db2.gz BFJGHDBTGLPGCO-NDEPHWFRSA-N 2 2 494.611 3.132 40 0 JGABLP Cn1cc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c2ccccc21 ZINC000257206897 570110036 /nfs/dbraw/zinc/11/00/36/570110036.db2.gz BFJGHDBTGLPGCO-NDEPHWFRSA-N 2 2 494.611 3.132 40 0 JGABLP Cc1[nH+]ccn1Cc1cccc(C(=O)N(C)C[C@@]2(O)CCCN(c3cc[nH+]c4ccncc43)C2)c1 ZINC000257295680 570137221 /nfs/dbraw/zinc/13/72/21/570137221.db2.gz QZKWQMJKBNJRCQ-MHZLTWQESA-N 2 2 470.577 3.287 40 0 JGABLP C[N@@H+]1CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257320860 570144683 /nfs/dbraw/zinc/14/46/83/570144683.db2.gz VYXBGLNSVDODQT-JOCHJYFZSA-N 2 2 458.606 3.314 40 0 JGABLP C[N@H+]1CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C[C@H](Cc2cccc3cccnc32)C1 ZINC000257320860 570144684 /nfs/dbraw/zinc/14/46/84/570144684.db2.gz VYXBGLNSVDODQT-JOCHJYFZSA-N 2 2 458.606 3.314 40 0 JGABLP FC(F)(F)Oc1cccc(-c2cc(NCC[NH+]3CCOCC3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000328957714 570179333 /nfs/dbraw/zinc/17/93/33/570179333.db2.gz ALECCSNHHRFAKI-UHFFFAOYSA-N 2 2 465.520 3.375 40 0 JGABLP COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000020503715 524617077 /nfs/dbraw/zinc/61/70/77/524617077.db2.gz FKHILZWFIWQRRT-ZWKOTPCHSA-N 2 2 451.571 3.014 40 0 biogenic,in-vitro JGABLP COc1ccccc1NC(=O)Nc1ccc(=O)n2c1[C@@H]1C[C@H](C2)C[N@H+](C2CC[NH+](C)CC2)C1 ZINC000020503715 524617088 /nfs/dbraw/zinc/61/70/88/524617088.db2.gz FKHILZWFIWQRRT-ZWKOTPCHSA-N 2 2 451.571 3.014 40 0 biogenic,in-vitro JGABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)NCc1ccccc1 ZINC000012482874 527125184 /nfs/dbraw/zinc/12/51/84/527125184.db2.gz UIYCAVADDFIACN-DQEYMECFSA-N 2 2 487.648 3.472 40 0 biogenic,in-vitro JGABLP O=C(Nc1ccc(NC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000019075240 556327628 /nfs/dbraw/zinc/32/76/28/556327628.db2.gz XJGVFPJIMNWXCZ-UHFFFAOYSA-N 2 2 486.580 3.185 40 0 JGABLP COC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019818021 556384807 /nfs/dbraw/zinc/38/48/07/556384807.db2.gz KNLLJRMVAQWKLZ-JWQCQUIFSA-N 2 2 482.584 3.410 40 0 JGABLP COc1ccc([C@H]2C[N@H+](CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257202915 570108594 /nfs/dbraw/zinc/10/85/94/570108594.db2.gz ANWTYILRFCKHGK-CQOQZXRMSA-N 2 2 485.028 3.201 40 0 JGABLP COc1ccc([C@H]2C[N@@H+](CC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257202915 570108595 /nfs/dbraw/zinc/10/85/95/570108595.db2.gz ANWTYILRFCKHGK-CQOQZXRMSA-N 2 2 485.028 3.201 40 0 JGABLP Cc1[nH]c2ccc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@@H](Cc4cnccn4)C3)cc2[nH+]1 ZINC000257262728 570127214 /nfs/dbraw/zinc/12/72/14/570127214.db2.gz LMPBPBMQILDHCO-JOCHJYFZSA-N 2 2 469.593 3.277 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@H+](Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257206411 570109861 /nfs/dbraw/zinc/10/98/61/570109861.db2.gz BDGVUJYBEGNWHZ-MHZLTWQESA-N 2 2 480.584 3.121 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@@H+](Cc3ccc4cc[nH]c4c3)CCO2)CC1 ZINC000257206411 570109862 /nfs/dbraw/zinc/10/98/62/570109862.db2.gz BDGVUJYBEGNWHZ-MHZLTWQESA-N 2 2 480.584 3.121 40 0 JGABLP COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@H+](CC(=O)Nc4ccc5[nH]c(C)[nH+]c5c4)C[C@@H]32)cc1 ZINC000257211081 570111472 /nfs/dbraw/zinc/11/14/72/570111472.db2.gz BXLKJPKQWMQOKR-TZBSWOFLSA-N 2 2 461.566 3.155 40 0 JGABLP COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CC[N@@H+](CC(=O)Nc4ccc5[nH]c(C)[nH+]c5c4)C[C@@H]32)cc1 ZINC000257211081 570111473 /nfs/dbraw/zinc/11/14/73/570111473.db2.gz BXLKJPKQWMQOKR-TZBSWOFLSA-N 2 2 461.566 3.155 40 0 JGABLP COc1cc(C[N@@H+]2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cc[nH+]c1 ZINC000257229101 570116877 /nfs/dbraw/zinc/11/68/77/570116877.db2.gz FWROHSIRZMHUFB-MHZLTWQESA-N 2 2 481.593 3.312 40 0 JGABLP COc1cc(C[N@H+]2CCOC[C@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cc[nH+]c1 ZINC000257229101 570116879 /nfs/dbraw/zinc/11/68/79/570116879.db2.gz FWROHSIRZMHUFB-MHZLTWQESA-N 2 2 481.593 3.312 40 0 JGABLP CC(C)(C)NC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1 ZINC000012482899 518737180 /nfs/dbraw/zinc/73/71/80/518737180.db2.gz LTDAKQINLZYYCQ-SFTDATJTSA-N 2 2 453.631 3.070 40 0 biogenic,in-vitro JGABLP Cc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCC[NH+]3CCOCC3)cc2)n1 ZINC000257213719 570112208 /nfs/dbraw/zinc/11/22/08/570112208.db2.gz CIURGUDCANTYRU-DEOSSOPVSA-N 2 2 461.566 3.264 40 0 JGABLP CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000257218560 570113733 /nfs/dbraw/zinc/11/37/33/570113733.db2.gz DDOGYKWICAASOX-MUUNZHRXSA-N 2 2 489.620 3.208 40 0 JGABLP COc1cc(C[N@@H+]2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cc[nH+]c1 ZINC000257229100 570116737 /nfs/dbraw/zinc/11/67/37/570116737.db2.gz FWROHSIRZMHUFB-HHHXNRCGSA-N 2 2 481.593 3.312 40 0 JGABLP COc1cc(C[N@H+]2CCOC[C@@](O)(COc3ccc(C)cc3)C2)ccc1OCCCn1cc[nH+]c1 ZINC000257229100 570116738 /nfs/dbraw/zinc/11/67/38/570116738.db2.gz FWROHSIRZMHUFB-HHHXNRCGSA-N 2 2 481.593 3.312 40 0 JGABLP Cc1cc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257241696 570120677 /nfs/dbraw/zinc/12/06/77/570120677.db2.gz HZEILQFEXWUPOG-RUZDIDTESA-N 2 2 475.630 3.318 40 0 JGABLP Cc1cc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257241696 570120678 /nfs/dbraw/zinc/12/06/78/570120678.db2.gz HZEILQFEXWUPOG-RUZDIDTESA-N 2 2 475.630 3.318 40 0 JGABLP Cc1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)COc2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000257264006 570127681 /nfs/dbraw/zinc/12/76/81/570127681.db2.gz LSLBNPGQSJUBAX-DEOSSOPVSA-N 2 2 461.566 3.150 40 0 JGABLP C[N@@H+](Cc1cccc(C[NH+]2CCOCC2)c1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257330223 570147698 /nfs/dbraw/zinc/14/76/98/570147698.db2.gz XNLZRQBSOSVFEW-FQEVSTJZSA-N 2 2 462.516 3.380 40 0 JGABLP C[N@H+](Cc1cccc(C[NH+]2CCOCC2)c1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257330223 570147699 /nfs/dbraw/zinc/14/76/99/570147699.db2.gz XNLZRQBSOSVFEW-FQEVSTJZSA-N 2 2 462.516 3.380 40 0 JGABLP O[C@]1(C[NH+]2CCN(c3ccccc3)CC2)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000257335358 570149204 /nfs/dbraw/zinc/14/92/04/570149204.db2.gz YJVBICHFJGBJHF-LJAQVGFWSA-N 3 2 478.681 3.310 40 0 JGABLP O[C@]1(C[NH+]2CCN(c3ccccc3)CC2)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000257335358 570149205 /nfs/dbraw/zinc/14/92/05/570149205.db2.gz YJVBICHFJGBJHF-LJAQVGFWSA-N 3 2 478.681 3.310 40 0 JGABLP C[N@@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257339506 570150288 /nfs/dbraw/zinc/15/02/88/570150288.db2.gz ZCAARYYOEUIDQX-FQEVSTJZSA-N 2 2 492.542 3.259 40 0 JGABLP C[N@H+](Cc1ccc(OCC[NH+]2CCOCC2)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257339506 570150289 /nfs/dbraw/zinc/15/02/89/570150289.db2.gz ZCAARYYOEUIDQX-FQEVSTJZSA-N 2 2 492.542 3.259 40 0 JGABLP COc1cc(C[N@@H+]2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1cc[nH+]c1 ZINC000257341664 570150885 /nfs/dbraw/zinc/15/08/85/570150885.db2.gz ZLIJJLHIAYTQGW-SANMLTNESA-N 2 2 485.556 3.142 40 0 JGABLP COc1cc(C[N@H+]2CCOC[C@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1cc[nH+]c1 ZINC000257341664 570150886 /nfs/dbraw/zinc/15/08/86/570150886.db2.gz ZLIJJLHIAYTQGW-SANMLTNESA-N 2 2 485.556 3.142 40 0 JGABLP Cc1cc(I)c2c(c1)C(=O)C(C[NH+]1CCCC1)(C[NH+]1CCCC1)CO2 ZINC000016284101 525011587 /nfs/dbraw/zinc/01/15/87/525011587.db2.gz WINYYFSWOZGDRX-UHFFFAOYSA-N 2 2 454.352 3.353 40 0 JGABLP Cc1cc(Nc2ccc(C(=O)N(C)C[C@@]3(O)CCCN(c4cc[nH+]c5ccncc54)C3)cc2)nc(N)[nH+]1 ZINC000257201972 570108383 /nfs/dbraw/zinc/10/83/83/570108383.db2.gz AJWUHFWJKNQIMP-MHZLTWQESA-N 2 2 498.591 3.158 40 0 JGABLP Cc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(OCC[NH+]3CCOCC3)cc2)n1 ZINC000257213720 570112177 /nfs/dbraw/zinc/11/21/77/570112177.db2.gz CIURGUDCANTYRU-XMMPIXPASA-N 2 2 461.566 3.264 40 0 JGABLP CCCc1ccc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257261873 570126847 /nfs/dbraw/zinc/12/68/47/570126847.db2.gz LJDHLKXWUHFGBS-AREMUKBSSA-N 2 2 473.589 3.185 40 0 JGABLP CCCc1ccc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257261873 570126848 /nfs/dbraw/zinc/12/68/48/570126848.db2.gz LJDHLKXWUHFGBS-AREMUKBSSA-N 2 2 473.589 3.185 40 0 JGABLP CCCc1ccc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257261874 570126925 /nfs/dbraw/zinc/12/69/25/570126925.db2.gz LJDHLKXWUHFGBS-SANMLTNESA-N 2 2 473.589 3.185 40 0 JGABLP CCCc1ccc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000257261874 570126926 /nfs/dbraw/zinc/12/69/26/570126926.db2.gz LJDHLKXWUHFGBS-SANMLTNESA-N 2 2 473.589 3.185 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@H+](Cc3cccc4[nH]ccc43)CCO2)CC1 ZINC000257328923 570147224 /nfs/dbraw/zinc/14/72/24/570147224.db2.gz XHQCQAZXKIJMBN-MHZLTWQESA-N 2 2 480.584 3.121 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@@H+](Cc3cccc4[nH]ccc43)CCO2)CC1 ZINC000257328923 570147225 /nfs/dbraw/zinc/14/72/25/570147225.db2.gz XHQCQAZXKIJMBN-MHZLTWQESA-N 2 2 480.584 3.121 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@H+](Cc3cccc4[nH]ccc43)CCO2)CC1 ZINC000257328922 570147239 /nfs/dbraw/zinc/14/72/39/570147239.db2.gz XHQCQAZXKIJMBN-HHHXNRCGSA-N 2 2 480.584 3.121 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@@H+](Cc3cccc4[nH]ccc43)CCO2)CC1 ZINC000257328922 570147240 /nfs/dbraw/zinc/14/72/40/570147240.db2.gz XHQCQAZXKIJMBN-HHHXNRCGSA-N 2 2 480.584 3.121 40 0 JGABLP COCCNc1[nH+]c(C2CC[NH+](CC(=O)Nc3c(C)nn(C)c3C)CC2)cc2ccccc21 ZINC000257336716 570149464 /nfs/dbraw/zinc/14/94/64/570149464.db2.gz YPSCNVXYLJGXAT-UHFFFAOYSA-N 2 2 450.587 3.462 40 0 JGABLP C[NH+]1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC(C)(C)C)n2)CC1 ZINC000328959837 570179416 /nfs/dbraw/zinc/17/94/16/570179416.db2.gz AVDRIHUCUJHSDL-UHFFFAOYSA-N 2 2 452.525 3.912 40 0 JGABLP C[NH+]1CCN(CCNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCCC3)n2)CC1 ZINC000329016429 570181829 /nfs/dbraw/zinc/18/18/29/570181829.db2.gz NGGTWAUJYFLKBW-UHFFFAOYSA-N 2 2 478.563 3.290 40 0 JGABLP O=S(=O)(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000012602427 195047527 /nfs/dbraw/zinc/04/75/27/195047527.db2.gz LLAQWAVNTAWLJG-IEIRFRATSA-N 2 2 460.043 3.387 40 0 biogenic,in-vitro JGABLP O=S(=O)(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000012602427 195047529 /nfs/dbraw/zinc/04/75/29/195047529.db2.gz LLAQWAVNTAWLJG-IEIRFRATSA-N 2 2 460.043 3.387 40 0 biogenic,in-vitro JGABLP O=S(=O)(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000012602427 195047532 /nfs/dbraw/zinc/04/75/32/195047532.db2.gz LLAQWAVNTAWLJG-IEIRFRATSA-N 2 2 460.043 3.387 40 0 biogenic,in-vitro JGABLP O=S(=O)(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@H+]1CCc2ccccc2C1)c1ccc(Cl)cc1 ZINC000012602427 195047534 /nfs/dbraw/zinc/04/75/34/195047534.db2.gz LLAQWAVNTAWLJG-IEIRFRATSA-N 2 2 460.043 3.387 40 0 biogenic,in-vitro JGABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccccn2)CC1)c1ccc(C(F)(F)F)cc1 ZINC000020503891 565106005 /nfs/dbraw/zinc/10/60/05/565106005.db2.gz FDQMFYWZROBTHT-QNWVGRARSA-N 2 2 487.570 3.363 40 0 biogenic,in-vitro JGABLP CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000257218561 570113767 /nfs/dbraw/zinc/11/37/67/570113767.db2.gz DDOGYKWICAASOX-NDEPHWFRSA-N 2 2 489.620 3.208 40 0 JGABLP C[NH+]1CCN(c2ccc(NC(=O)C[N@@H+]3CCC[C@@H]3c3ccnc(-c4ccccn4)n3)cc2)CC1 ZINC000257256137 570124934 /nfs/dbraw/zinc/12/49/34/570124934.db2.gz KKFUJIVSTMUNBK-XMMPIXPASA-N 2 2 457.582 3.066 40 0 JGABLP C[NH+]1CCN(c2ccc(NC(=O)C[N@H+]3CCC[C@@H]3c3ccnc(-c4ccccn4)n3)cc2)CC1 ZINC000257256137 570124935 /nfs/dbraw/zinc/12/49/35/570124935.db2.gz KKFUJIVSTMUNBK-XMMPIXPASA-N 2 2 457.582 3.066 40 0 JGABLP Cc1[nH+]ccn1-c1cccc([C@H]2CCC[N@H+]2CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1 ZINC000257261223 570126658 /nfs/dbraw/zinc/12/66/58/570126658.db2.gz LGFWBXZXSBVBNB-XMMPIXPASA-N 3 2 459.598 3.103 40 0 JGABLP Cc1[nH+]ccn1-c1cccc([C@H]2CCC[N@@H+]2CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1 ZINC000257261223 570126660 /nfs/dbraw/zinc/12/66/60/570126660.db2.gz LGFWBXZXSBVBNB-XMMPIXPASA-N 3 2 459.598 3.103 40 0 JGABLP Cc1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)COc2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000257264007 570127633 /nfs/dbraw/zinc/12/76/33/570127633.db2.gz LSLBNPGQSJUBAX-XMMPIXPASA-N 2 2 461.566 3.150 40 0 JGABLP C[N@@H+]1CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257320861 570144629 /nfs/dbraw/zinc/14/46/29/570144629.db2.gz VYXBGLNSVDODQT-QFIPXVFZSA-N 2 2 458.606 3.314 40 0 JGABLP C[N@H+]1CCN(C(=O)c2ccccc2C[NH+]2CCOCC2)C[C@@H](Cc2cccc3cccnc32)C1 ZINC000257320861 570144631 /nfs/dbraw/zinc/14/46/31/570144631.db2.gz VYXBGLNSVDODQT-QFIPXVFZSA-N 2 2 458.606 3.314 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@H+](Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257327432 570146762 /nfs/dbraw/zinc/14/67/62/570146762.db2.gz XBIVVTBGTJWJJX-RUZDIDTESA-N 2 2 475.992 3.293 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@@H+](Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257327432 570146764 /nfs/dbraw/zinc/14/67/64/570146764.db2.gz XBIVVTBGTJWJJX-RUZDIDTESA-N 2 2 475.992 3.293 40 0 JGABLP CCN(CC)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1 ZINC000012482936 520497536 /nfs/dbraw/zinc/49/75/36/520497536.db2.gz RLQKMDFIVOKMCF-VXKWHMMOSA-N 2 2 453.631 3.024 40 0 biogenic,in-vitro JGABLP COc1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)N3CCN(c4cccc[nH+]4)CC3)no2)cc1 ZINC000008623758 523110056 /nfs/dbraw/zinc/11/00/56/523110056.db2.gz BOCCUHDPGWMPES-VXKWHMMOSA-N 2 2 475.593 3.252 40 0 biogenic,in-vitro JGABLP C[NH+]1CCN(Cc2nc(C3(O)CC[NH+](Cc4ccccc4C(F)(F)F)CC3)cs2)CC1 ZINC000225472144 560043205 /nfs/dbraw/zinc/04/32/05/560043205.db2.gz CBYFUEIQNQIWDG-UHFFFAOYSA-N 2 2 454.562 3.393 40 0 biogenic,in-vitro JGABLP C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000257338344 570149933 /nfs/dbraw/zinc/14/99/33/570149933.db2.gz YWYRIRPGDWNQNG-HTDNTCHWSA-N 2 2 488.510 3.100 40 0 JGABLP C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)Cn1cc[nH+]c1 ZINC000257338344 570149934 /nfs/dbraw/zinc/14/99/34/570149934.db2.gz YWYRIRPGDWNQNG-HTDNTCHWSA-N 2 2 488.510 3.100 40 0 JGABLP CC(C)CC[NH2+]C[C@H]1O[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)CC[C@@H]1O ZINC000096296062 130051726 /nfs/dbraw/zinc/05/17/26/130051726.db2.gz PKUPMEPNRSDJQT-AYRHNUGRSA-N 2 2 456.631 3.084 40 0 biogenic,in-vitro JGABLP CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCC[NH+]2CCOCC2)Cc2cn(Cc3ccncc3)c3cccc1c23 ZINC000049171612 519282201 /nfs/dbraw/zinc/28/22/01/519282201.db2.gz YSHSIJPMNMAESP-DQEYMECFSA-N 2 2 475.637 3.135 40 0 biogenic,in-vitro JGABLP COCCNc1[nH+]c(C2CC[NH+](CC(=O)N3CC(=O)Nc4ccccc43)CC2)cc2ccccc21 ZINC000257248021 570122604 /nfs/dbraw/zinc/12/26/04/570122604.db2.gz JBRWBGWRUGWSGN-UHFFFAOYSA-N 2 2 473.577 3.458 40 0 JGABLP COc1ccc(C[N@@H+]2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cc[nH+]c1 ZINC000257296440 570137342 /nfs/dbraw/zinc/13/73/42/570137342.db2.gz RCWAIGREVGYTOO-SANMLTNESA-N 2 2 485.556 3.142 40 0 JGABLP COc1ccc(C[N@H+]2CCOC[C@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cc[nH+]c1 ZINC000257296440 570137344 /nfs/dbraw/zinc/13/73/44/570137344.db2.gz RCWAIGREVGYTOO-SANMLTNESA-N 2 2 485.556 3.142 40 0 JGABLP COc1ccc(C[N@@H+]2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc[nH+]c1 ZINC000257297842 570137811 /nfs/dbraw/zinc/13/78/11/570137811.db2.gz RIZBQPAKLUTWSO-AREMUKBSSA-N 2 2 485.556 3.142 40 0 JGABLP COc1ccc(C[N@H+]2CCOC[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc[nH+]c1 ZINC000257297842 570137812 /nfs/dbraw/zinc/13/78/12/570137812.db2.gz RIZBQPAKLUTWSO-AREMUKBSSA-N 2 2 485.556 3.142 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@H+](Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257327433 570146832 /nfs/dbraw/zinc/14/68/32/570146832.db2.gz XBIVVTBGTJWJJX-VWLOTQADSA-N 2 2 475.992 3.293 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@@H+](Cc3cccc(Cl)c3)CCO2)CC1 ZINC000257327433 570146833 /nfs/dbraw/zinc/14/68/33/570146833.db2.gz XBIVVTBGTJWJJX-VWLOTQADSA-N 2 2 475.992 3.293 40 0 JGABLP O[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000257343927 570151611 /nfs/dbraw/zinc/15/16/11/570151611.db2.gz ZUZFNLKDCVGHDK-SANMLTNESA-N 2 2 458.574 3.333 40 0 JGABLP O[C@@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000257343927 570151612 /nfs/dbraw/zinc/15/16/12/570151612.db2.gz ZUZFNLKDCVGHDK-SANMLTNESA-N 2 2 458.574 3.333 40 0 JGABLP CC(=O)Nc1ccc(C[NH2+]C2(Cc3cc(C[NH+]4CCN(c5ccccc5)CC4)on3)COC2)cc1 ZINC000067898460 560049935 /nfs/dbraw/zinc/04/99/35/560049935.db2.gz UKWZFPHKNPUPQQ-UHFFFAOYSA-N 2 2 475.593 3.057 40 0 biogenic,in-vitro JGABLP Cc1ccc(F)cc1C[N@@H+]1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257311227 570141881 /nfs/dbraw/zinc/14/18/81/570141881.db2.gz UIMQZXDOJYFPJD-AREMUKBSSA-N 2 2 473.564 3.087 40 0 JGABLP Cc1ccc(F)cc1C[N@H+]1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257311227 570141883 /nfs/dbraw/zinc/14/18/83/570141883.db2.gz UIMQZXDOJYFPJD-AREMUKBSSA-N 2 2 473.564 3.087 40 0 JGABLP Cc1ccsc1C[N@@H+]1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257341554 570150769 /nfs/dbraw/zinc/15/07/69/570150769.db2.gz ZKWDSQFMJVLWDZ-XMMPIXPASA-N 2 2 461.603 3.010 40 0 JGABLP Cc1ccsc1C[N@H+]1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257341554 570150770 /nfs/dbraw/zinc/15/07/70/570150770.db2.gz ZKWDSQFMJVLWDZ-XMMPIXPASA-N 2 2 461.603 3.010 40 0 JGABLP O[C@]1(COc2ccccc2F)CCC[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000257343926 570151551 /nfs/dbraw/zinc/15/15/51/570151551.db2.gz ZUZFNLKDCVGHDK-AREMUKBSSA-N 2 2 458.574 3.333 40 0 JGABLP O[C@]1(COc2ccccc2F)CCC[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000257343926 570151553 /nfs/dbraw/zinc/15/15/53/570151553.db2.gz ZUZFNLKDCVGHDK-AREMUKBSSA-N 2 2 458.574 3.333 40 0 JGABLP CC(C)(C)c1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCC[NH+]3CCOCC3)no2)cc1 ZINC000015673700 291493625 /nfs/dbraw/zinc/49/36/25/291493625.db2.gz DGTIBGFUYKPZLF-VXKWHMMOSA-N 2 2 468.642 3.246 40 0 biogenic,in-vitro JGABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)N1CCCCC1 ZINC000012483023 527125422 /nfs/dbraw/zinc/12/54/22/527125422.db2.gz JOYDATOHRWZTBU-GOTSBHOMSA-N 2 2 465.642 3.168 40 0 biogenic,in-vitro JGABLP COC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818027 556384985 /nfs/dbraw/zinc/38/49/85/556384985.db2.gz KNLLJRMVAQWKLZ-DQEYMECFSA-N 2 2 482.584 3.410 40 0 JGABLP O[C@H]1CC[C@@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)O[C@@H]1C[NH2+]Cc1ccccc1F ZINC000225284792 560036228 /nfs/dbraw/zinc/03/62/28/560036228.db2.gz YHIQKBRSVNVNGM-SAAIGDAKSA-N 2 2 494.611 3.377 40 0 biogenic,in-vitro JGABLP Cc1[nH]c2ccc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@H](Cc4cnccn4)C3)cc2[nH+]1 ZINC000257262729 570127164 /nfs/dbraw/zinc/12/71/64/570127164.db2.gz LMPBPBMQILDHCO-QFIPXVFZSA-N 2 2 469.593 3.277 40 0 JGABLP C[NH+](C)CCCNc1nc(NCCc2ccccn2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329050771 570183055 /nfs/dbraw/zinc/18/30/55/570183055.db2.gz UUUJKKMCKKLSBV-UHFFFAOYSA-N 2 2 460.504 3.299 40 0 JGABLP C[NH+]1CCN(Cc2nc(C3(O)CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)cs2)CC1 ZINC000225472060 291496060 /nfs/dbraw/zinc/49/60/60/291496060.db2.gz UAAXYEYGAAVNKD-UHFFFAOYSA-N 2 2 454.562 3.393 40 0 biogenic,in-vitro JGABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@H+](CC(C)(C)C)CC3=O)CC1 ZINC000253399192 570096227 /nfs/dbraw/zinc/09/62/27/570096227.db2.gz INHHHEBHRMEMDI-JZODFCAHSA-N 2 2 496.696 3.112 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@@H+](CC(C)(C)C)CC3=O)CC1 ZINC000253399192 570096228 /nfs/dbraw/zinc/09/62/28/570096228.db2.gz INHHHEBHRMEMDI-JZODFCAHSA-N 2 2 496.696 3.112 40 0 JGABLP Cc1cc(C[N@@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257241697 570120615 /nfs/dbraw/zinc/12/06/15/570120615.db2.gz HZEILQFEXWUPOG-VWLOTQADSA-N 2 2 475.630 3.318 40 0 JGABLP Cc1cc(C[N@H+]2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c(C)s1 ZINC000257241697 570120616 /nfs/dbraw/zinc/12/06/16/570120616.db2.gz HZEILQFEXWUPOG-VWLOTQADSA-N 2 2 475.630 3.318 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@H+](CCCc3ccccc3)CCO2)CC1 ZINC000257260056 570126466 /nfs/dbraw/zinc/12/64/66/570126466.db2.gz LBDUYJWMNNSMPP-HHHXNRCGSA-N 2 2 469.601 3.072 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@@H+](CCCc3ccccc3)CCO2)CC1 ZINC000257260056 570126467 /nfs/dbraw/zinc/12/64/67/570126467.db2.gz LBDUYJWMNNSMPP-HHHXNRCGSA-N 2 2 469.601 3.072 40 0 JGABLP COc1ccc(C[N@@H+]2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cc[nH+]c1 ZINC000257296439 570137333 /nfs/dbraw/zinc/13/73/33/570137333.db2.gz RCWAIGREVGYTOO-AREMUKBSSA-N 2 2 485.556 3.142 40 0 JGABLP COc1ccc(C[N@H+]2CCOC[C@@](O)(COc3cccc(F)c3)C2)cc1OCCCn1cc[nH+]c1 ZINC000257296439 570137335 /nfs/dbraw/zinc/13/73/35/570137335.db2.gz RCWAIGREVGYTOO-AREMUKBSSA-N 2 2 485.556 3.142 40 0 JGABLP COc1ccc(C[N@@H+]2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc[nH+]c1 ZINC000257297843 570137740 /nfs/dbraw/zinc/13/77/40/570137740.db2.gz RIZBQPAKLUTWSO-SANMLTNESA-N 2 2 485.556 3.142 40 0 JGABLP COc1ccc(C[N@H+]2CCOC[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc[nH+]c1 ZINC000257297843 570137741 /nfs/dbraw/zinc/13/77/41/570137741.db2.gz RIZBQPAKLUTWSO-SANMLTNESA-N 2 2 485.556 3.142 40 0 JGABLP COc1cc(C[N@@H+]2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1cc[nH+]c1 ZINC000257341663 570150804 /nfs/dbraw/zinc/15/08/04/570150804.db2.gz ZLIJJLHIAYTQGW-AREMUKBSSA-N 2 2 485.556 3.142 40 0 JGABLP COc1cc(C[N@H+]2CCOC[C@@](O)(COc3cccc(F)c3)C2)ccc1OCCCn1cc[nH+]c1 ZINC000257341663 570150806 /nfs/dbraw/zinc/15/08/06/570150806.db2.gz ZLIJJLHIAYTQGW-AREMUKBSSA-N 2 2 485.556 3.142 40 0 JGABLP Cc1ccsc1C[N@@H+]1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257341553 570150849 /nfs/dbraw/zinc/15/08/49/570150849.db2.gz ZKWDSQFMJVLWDZ-DEOSSOPVSA-N 2 2 461.603 3.010 40 0 JGABLP Cc1ccsc1C[N@H+]1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257341553 570150850 /nfs/dbraw/zinc/15/08/50/570150850.db2.gz ZKWDSQFMJVLWDZ-DEOSSOPVSA-N 2 2 461.603 3.010 40 0 JGABLP CN(C[C@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)COc1ccc(C[NH+]2CCCC2)cc1 ZINC000257344077 570151539 /nfs/dbraw/zinc/15/15/39/570151539.db2.gz ZVSFLJAMZUJPIJ-MUUNZHRXSA-N 2 2 489.620 3.094 40 0 JGABLP C[NH+](C)CCCNc1nc(Nc2ccc(I)cc2F)cc(C2CC2)[nH+]1 ZINC000329032276 570182472 /nfs/dbraw/zinc/18/24/72/570182472.db2.gz QOKFHDVMOVCMIP-UHFFFAOYSA-N 2 2 455.319 3.049 40 0 JGABLP C[NH+](C)C1CCN(C(=O)c2cn(-c3[nH+]c(CNc4ccc(F)cc4)c4ccccn43)cn2)CC1 ZINC000096267085 130003874 /nfs/dbraw/zinc/00/38/74/130003874.db2.gz HAXDPVYQRDRREX-UHFFFAOYSA-N 2 2 461.545 3.437 40 0 JGABLP O=c1c(-c2ccccc2C[NH+]2CCOCC2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2ccc(CO)o2)C1 ZINC000020503643 527449015 /nfs/dbraw/zinc/44/90/15/527449015.db2.gz ALJLYBFUNQSWPF-RBBKRZOGSA-N 2 2 475.589 3.052 40 0 biogenic,in-vitro JGABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@@H+](C2CCCC2)CC3=O)CC1 ZINC000253394533 570095885 /nfs/dbraw/zinc/09/58/85/570095885.db2.gz BFZQFVLXYBXUTR-JQWXVRPUSA-N 2 2 494.680 3.009 40 0 JGABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@H+](C2CCCC2)CC3=O)CC1 ZINC000253394533 570095886 /nfs/dbraw/zinc/09/58/86/570095886.db2.gz BFZQFVLXYBXUTR-JQWXVRPUSA-N 2 2 494.680 3.009 40 0 JGABLP C[NH+]1CCN(c2ccc(NC(=O)C[N@@H+]3CCC[C@H]3c3ccnc(-c4ccccn4)n3)cc2)CC1 ZINC000257256136 570124911 /nfs/dbraw/zinc/12/49/11/570124911.db2.gz KKFUJIVSTMUNBK-DEOSSOPVSA-N 2 2 457.582 3.066 40 0 JGABLP C[NH+]1CCN(c2ccc(NC(=O)C[N@H+]3CCC[C@H]3c3ccnc(-c4ccccn4)n3)cc2)CC1 ZINC000257256136 570124912 /nfs/dbraw/zinc/12/49/12/570124912.db2.gz KKFUJIVSTMUNBK-DEOSSOPVSA-N 2 2 457.582 3.066 40 0 JGABLP COC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019818025 556384824 /nfs/dbraw/zinc/38/48/24/556384824.db2.gz KNLLJRMVAQWKLZ-RPBOFIJWSA-N 2 2 482.584 3.410 40 0 JGABLP COC(=O)C1=C(O)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019818023 556384901 /nfs/dbraw/zinc/38/49/01/556384901.db2.gz KNLLJRMVAQWKLZ-LOSJGSFVSA-N 2 2 482.584 3.410 40 0 JGABLP Cc1[nH+]c2cc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@H](Cc4cnccn4)C3)ccc2n1C ZINC000257265730 570128242 /nfs/dbraw/zinc/12/82/42/570128242.db2.gz MAAWOBHWPGAXOW-QHCPKHFHSA-N 2 2 483.620 3.287 40 0 JGABLP Cc1[nH+]c2cc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@H](Cc4cnccn4)C3)ccc2n1C ZINC000257265730 570128243 /nfs/dbraw/zinc/12/82/43/570128243.db2.gz MAAWOBHWPGAXOW-QHCPKHFHSA-N 2 2 483.620 3.287 40 0 JGABLP Cc1ccc(C[N@@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257278534 570132126 /nfs/dbraw/zinc/13/21/26/570132126.db2.gz OCQAULJHYRBZMP-XMMPIXPASA-N 2 2 461.603 3.010 40 0 JGABLP Cc1ccc(C[N@H+]2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257278534 570132127 /nfs/dbraw/zinc/13/21/27/570132127.db2.gz OCQAULJHYRBZMP-XMMPIXPASA-N 2 2 461.603 3.010 40 0 JGABLP CN(C[C@@]1(O)CCCN(c2cc[nH+]c3ccncc32)C1)C(=O)COc1ccc(C[NH+]2CCCC2)cc1 ZINC000257344078 570151600 /nfs/dbraw/zinc/15/16/00/570151600.db2.gz ZVSFLJAMZUJPIJ-NDEPHWFRSA-N 2 2 489.620 3.094 40 0 JGABLP